4-acetyl-3-formyl-5-methoxybenzonitrile

C11H9NO3 — CID 171012843

IUPAC4-acetyl-3-formyl-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C=O)c1C(C)=O
InChIInChI=1S/C11H9NO3/c1-7(14)11-9(6-13)3-8(5-12)4-10(11)15-2/h3-4,6H,1-2H3
InChIKeyUMMNRMMQEHNHGJ-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.58
Rot. Bonds3

About 4-acetyl-3-formyl-5-methoxybenzonitrile

4-acetyl-3-formyl-5-methoxybenzonitrile (PubChem CID 171012843) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-acetyl-3-formyl-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-acetyl-3-formyl-5-methoxybenzonitrile
PubChem CID171012843
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name4-acetyl-3-formyl-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C=O)c1C(C)=O
InChIInChI=1S/C11H9NO3/c1-7(14)11-9(6-13)3-8(5-12)4-10(11)15-2/h3-4,6H,1-2H3
InChIKeyUMMNRMMQEHNHGJ-UHFFFAOYSA-N
XLogP1.58
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-cyano-2-formyl-6-methoxybenzamide
CID 171012711
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
(E)-3-(5-cyano-2-formyl-3-methoxyphenyl)prop-2-enoic acid
CID 171014054
3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
2-acetyl-3-formyl-5-hydroxybenzonitrile
CID 171031228
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
CID 118827832
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
CID 118833498

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-formyl-5-methoxybenzonitrile?
The IUPAC name of 4-acetyl-3-formyl-5-methoxybenzonitrile (CID 171012843) is 4-acetyl-3-formyl-5-methoxybenzonitrile.
What is the SMILES notation for 4-acetyl-3-formyl-5-methoxybenzonitrile?
The canonical SMILES for 4-acetyl-3-formyl-5-methoxybenzonitrile is COc1cc(C#N)cc(C=O)c1C(C)=O.
What is the InChIKey of 4-acetyl-3-formyl-5-methoxybenzonitrile?
The InChIKey is UMMNRMMQEHNHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7(14)11-9(6-13)3-8(5-12)4-10(11)15-2/h3-4,6H,1-2H3.
What are the key properties of 4-acetyl-3-formyl-5-methoxybenzonitrile?
4-acetyl-3-formyl-5-methoxybenzonitrile has a molecular weight of 203.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-formyl-5-methoxybenzonitrile is sourced from PubChem (CID 171012843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).